2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine

C60H109NO2 — CID 71294613

IUPAC2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1OC(CCN(C)C)OC(CCCCCCCC=CCC=CCCCCC)C1CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C60H109NO2/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-59-57(52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)58(62-60(63-59)55-56-61(4)5)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,57-60H,6-17,24-26,33-56H2,1-5H3
InChIKeyISVWLCPCBPEMHM-UHFFFAOYSA-N
MW876.54 g/mol
LogP19.50
Rot. Bonds46

About 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine

2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine (PubChem CID 71294613) has the molecular formula C60H109NO2 and a molecular weight of 876.54 g/mol. Its IUPAC name is 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine
PubChem CID71294613
Molecular FormulaC60H109NO2
Molecular Weight876.54 g/mol
Exact Mass875.85
IUPAC Name2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1OC(CCN(C)C)OC(CCCCCCCC=CCC=CCCCCC)C1CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C60H109NO2/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-59-57(52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)58(62-60(63-59)55-56-61(4)5)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,57-60H,6-17,24-26,33-56H2,1-5H3
InChIKeyISVWLCPCBPEMHM-UHFFFAOYSA-N
XLogP19.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.54
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine (CID 71294613) is 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine is CCCCCC=CCC=CCCCCCCCCC1OC(CCN(C)C)OC(CCCCCCCC=CCC=CCCCCC)C1CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine?
The InChIKey is ISVWLCPCBPEMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H109NO2/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-59-57(52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)58(62-60(63-59)55-56-61(4)5)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,57-60H,6-17,24-26,33-56H2,1-5H3.
What are the key properties of 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine?
2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine has a molecular weight of 876.54 g/mol, XLogP of 19.50, 46 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(heptadeca-8,11-dienyl)-6-octadeca-9,12-dienyl-1,3-dioxan-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 71294613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).